Home The crystal structure of 2-bromo-1,3-phenylene bis(4-methylbenzenesulfonate), C20H17BrO6S2
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The crystal structure of 2-bromo-1,3-phenylene bis(4-methylbenzenesulfonate), C20H17BrO6S2

  • Jue-Yuan Chen , Long-Sheng Zou , Ni Lai , Zi-Yi Yin , Lin Yuan ORCID logo EMAIL logo and Zhong-Yan Li EMAIL logo
Published/Copyright: March 6, 2023
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 238 Issue 3

Abstract

C20H17BrO6S2, triclinic, P 1 ‾ (no. 2), a = 8.173(2) Å, b = 8.256(2) Å, c = 16.514(5) Å, α = 89.947(3)°, β = 83.105(3)°, γ = 72.077(3)°, V = 1051.8(5) Å3, Z = 2, Rgt (F) = 0.0334, wRref (F 2) = 0.0889, T = 296(2) K.

CCDC no.: 2244691

The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Block
Size: 0.46 × 0.35 × 0.31 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 2.19 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω
θ max, completeness: 25.0°, >99%
N(hkl)measured, N(hkl)unique, R int: 10,043, 3690, 0.037
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 3105
N(param)refined: 265
Programs: Bruker [1], SHELX [2, 3]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z U iso*/U eq
Br1 0.58469 (4) 0.41524 (4) 0.30305 (2) 0.06418 (16)
C1 0.8819 (3) 0.5111 (3) 0.32777 (15) 0.0419 (6)
C2 0.7880 (3) 0.4714 (3) 0.27009 (15) 0.0408 (6)
C3 0.8486 (4) 0.4736 (3) 0.18829 (16) 0.0453 (6)
C4 0.9986 (4) 0.5116 (4) 0.16383 (18) 0.0581 (8)
H4 1.036823 0.514470 0.108638 0.070*
C5 1.0921 (4) 0.5457 (4) 0.22257 (19) 0.0630 (8)
H5 1.195066 0.569513 0.206479 0.076*
C6 1.0352 (4) 0.5450 (4) 0.30442 (18) 0.0555 (7)
H6 1.099477 0.567051 0.343449 0.067*
C7 0.5654 (3) 0.7888 (3) 0.43539 (15) 0.0430 (6)
C8 0.4152 (4) 0.7517 (4) 0.46346 (17) 0.0504 (7)
H8 0.417639 0.666776 0.500784 0.060*
C9 0.2625 (4) 0.8410 (4) 0.43579 (19) 0.0561 (7)
H9 0.161559 0.815742 0.454598 0.067*
C10 0.2559 (4) 0.9677 (4) 0.38052 (19) 0.0579 (8)
C11 0.4076 (5) 1.0040 (4) 0.35355 (19) 0.0630 (8)
H11 0.404604 1.089871 0.316708 0.076*
C12 0.5628 (4) 0.9155 (4) 0.38025 (17) 0.0540 (7)
H12 0.663902 0.940519 0.361511 0.065*
C13 0.0861 (5) 1.0662 (5) 0.3514 (3) 0.0883 (12)
H13A 0.106327 1.143018 0.310536 0.132*
H13B 0.007953 1.129968 0.396621 0.132*
H13C 0.036120 0.988358 0.328566 0.132*
C14 0.6797 (4) 0.1736 (4) 0.08991 (16) 0.0505 (7)
C15 0.5093 (4) 0.2265 (4) 0.0773 (2) 0.0615 (8)
H15 0.461932 0.331302 0.054696 0.074*
C16 0.4090 (4) 0.1227 (5) 0.0984 (2) 0.0692 (9)
H16 0.292710 0.159441 0.090391 0.083*
C17 0.4752 (5) −0.0330 (4) 0.1307 (2) 0.0666 (9)
C18 0.6452 (6) −0.0803 (5) 0.1438 (3) 0.0945 (13)
H18 0.692034 −0.184010 0.167450 0.113*
C19 0.7492 (5) 0.0199 (5) 0.1234 (3) 0.0839 (11)
H19 0.865007 −0.016134 0.132131 0.101*
C20 0.3675 (7) −0.1490 (6) 0.1512 (3) 0.1011 (14)
H20A 0.406313 −0.245908 0.113677 0.152*
H20B 0.248119 −0.088736 0.147105 0.152*
H20C 0.379334 −0.186599 0.205809 0.152*
O1 0.8242 (2) 0.5010 (2) 0.41043 (10) 0.0475 (4)
O2 0.8814 (3) 0.7616 (3) 0.45482 (14) 0.0657 (6)
O3 0.7281 (3) 0.6049 (3) 0.54689 (11) 0.0651 (6)
O4 0.7436 (3) 0.4525 (3) 0.13082 (12) 0.0599 (5)
O5 0.7567 (4) 0.3889 (4) −0.01083 (13) 0.0994 (10)
O6 0.9835 (3) 0.2145 (4) 0.06552 (18) 0.0986 (10)
S1 0.75925 (9) 0.67132 (9) 0.46918 (4) 0.0485 (2)
S2 0.80853 (11) 0.30332 (12) 0.06104 (5) 0.0649 (3)

1 Source of material

To 2-bromobenzene-1,3-diol (2.35 g, 12.5 mmol) in THF (15 mL) was added 10% K2CO3 (6.50 g, 47.1 mmol) as an aqueous solution. After the resulting solution was cooled to 0 °C with an ice-water bath, a solution of Tosylchloride (TsCl) (4.82 g, 25.3 mmol) in THF (35 mL) was slowly added over 15 min at 0 °C. After the addition of TsCI, the ice-water-bath was removed and the reaction mixture was stirred for 2 h. To the mixture was then added EtOAc (100 mL). The two-phase mixture was separated. The organic layer was washed with H2O and dried (MgSO4). Removal of solvent under reduced pressure gave the crude aryl tosylate. The crude product was purified by column chromatography over silica gel with CH2Cl2 to afford the title compound (5.50 g, 89% yield). The product was dissolved by CH2Cl2 and the crystals of the title compound were obtained by slow evaporation within 1 day.

2 Experimental details

All hydrogen atoms were identified in difference Fourier syntheses. The U iso values of the methyl groups were set to 1.5 U eq (C) and the U iso values of all other hydrogen atoms were set to 1.2 U eq(C).

3 Comment

p-Toluenesulfonates have rich biological activities, such as monitoring the merging of lipids, studying membrane fusion during acrosome reaction, development of technology for linking photosensitizers to model monoclonal antibodies and so on [4], [5], [6], [7]. Meanwhile, p-toluenesulfonates are often used in organic synthesis [8].

Herein, a novel resorcinol p-toluenesulfonate compound was synthesized and characterized by single-crystal X-ray diffraction [1], [2], [3]. The crystal structure is composed of three structural units containing a central benzene ring connecting these moieties with each other by S–O bonds. The bond lengths of S(1)–O(1), S(1)–O(3), S(1)–O(2), S(2)–O(4), S(2)–O(6) and S(2)–O(6) are 1.6183(19), 1.421(2), 1.418(2), 1.606(2), 1.422(3) and 1.403(3) Å, respectively. The bond angles of O(1)–S(1)–C(7), O(3)–S(1)–C(7) and O(2)–S(1)–O(1) are 103.79(11), 110.82(13) and 108.55(11), indicating the S(1) atom is in the sp3 unequal hybridization state. Similarly, S(2) atom is also in the sp3 unequal hybridization [9].

Corresponding authors: Lin Yuan and Zhong-Yan Li, College of Chemistry and Bioengineering, Hunan University of Science and Engineering, Yongzhou, Hunan 425199, P. R. China, E-mail: , (Z. Y. Li)

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: Natural Science Foundation of Hunan Province of China (2021JJ30291), the Scientific Research Fund of Hunan Provincial Education Department (21A0518, 21C0691), National undergraduate training program for innovation and entrepreneurship (202210551005X, 202210551011X), Undergraduate Training Program for Innovation and Entrepreneurship of Hunan Province of China ([2022]174–4207, [2022]174–4213), Yongzhou Guiding Science and Technology Plan Project (2021).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

References

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Received: 2023-02-07
Accepted: 2023-02-26
Published Online: 2023-03-06
Published in Print: 2023-06-27

© 2023 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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  4. Crystal structure of poly[diaqua-bis(μ 2-1,4-diaminobutane-N:N′)cobalt(II)] dichloride, C8H28Cl2CoN4O2
  5. Synthesis and crystal structure of (4aR,7S)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro-2H,6H-8a,4a-(epoxymethano)phenanthren-12-one, C20H32O3
  6. The crystal structure of 1-(2-chlorobenzyl)-3-(3,5-dichlorophenyl)urea, C14H11Cl3N2O
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  17. Crystal structure of cyclo-(bis(µ2-3,3′-(1H-imidazole-3-ium-1,3-diyl)dipropionato-κ4 O,O′:O″,O″′)-dinitrato-κ2 O,O′-tetraoxido-diuranium(VI) C18H22N6O18U2
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https://doi.org/10.1515/ncrs-2023-0056
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of phenyl(3,3-dichloro-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one)methanone, C7H4Cl2N2O
  4. Crystal structure of poly[diaqua-bis(μ 2-1,4-diaminobutane-N:N′)cobalt(II)] dichloride, C8H28Cl2CoN4O2
  5. Synthesis and crystal structure of (4aR,7S)-7-hydroxy-7-isopropyl-1,1-dimethyldecahydro-2H,6H-8a,4a-(epoxymethano)phenanthren-12-one, C20H32O3
  6. The crystal structure of 1-(2-chlorobenzyl)-3-(3,5-dichlorophenyl)urea, C14H11Cl3N2O
  7. Crystal structure of tetrapropylammonium-1,3,5-thiadiazole-5-amido-2-carbamate – 1,2,4-thiadiazole-3,5-diamine – water (1/1/1), C17H37N9O3S2
  8. Tetrabutylammonium 1,3,5-thiadiazole-5-amido-2-carbamate—1,2,4-thiadiazole-3,5-diamine— water (1/1/1), C21H45N9O3S2
  9. The crystal structure of ((E)-2,4-dichloro-6-(((2-hydroxy-5-nitrophenyl)imino)methyl)phenolato-κ 3 N,O,O′)tris(pyridine-κN)manganese(II), C28H21Cl2MnN5O4
  10. The crystal structure of aqua-bis{2-bromo-6-((2-(2-phenylacetyl)hydrazineylidene)methyl)phenolato-κ3 N,O,O′}-dimethylformamide-κ1 O-erbium(III) chloride – dimethylformamide – water (1/2/1), C39H49N7O9Br2ClEr
  11. Crystal structure of (diaqua-bis(phenanthroline-K 2 N,N′)-tetrakis(m 2-3,4,5,6-tetrafluorophthalato-K 4 O,O:O′:O″;K 2 O:O′)dierbium (III) phenanthroline (1/2), C80H38Er2F16N8O18
  12. Crystal structure of (E)-7-methoxy-2-(4-methoxy-2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C20H17F3O3
  13. The crystal structure of 4–(4,4,5,5–tetramethyl–1,3,2–dioxaborolan–2–yl)morpholine, C10H20BNO3
  14. The crystal structure of catena–poly[aqua(1-naphthoato-κ 2 O,O′)-(μ-1-naphthoato-κ 4 O:O,O′:O′)lead(II)], C22H16O5Pb
  15. The crystal structure of 1-(4-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  16. The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4
  17. Crystal structure of cyclo-(bis(µ2-3,3′-(1H-imidazole-3-ium-1,3-diyl)dipropionato-κ4 O,O′:O″,O″′)-dinitrato-κ2 O,O′-tetraoxido-diuranium(VI) C18H22N6O18U2
  18. The crystal structure of catena-[nitrato-κ 2 O,O′-(μ 3-3-iodobenzene-1,2-dicarboxylato-κ 4 O:O′:O″,O‴)-(2,2′:6′,2″-terpyridine-κ 3 N,N′,N″)lanthanum(III)], C23H14IN4O7La
  19. Redetermination of crystal structure of [bis(pyridin-2-ylmethyl)amine-κ 3 N,Nʹ,Nʺ]chloridopalladium(II) chloride monohydrate
  20. Crystal structure of catena-poly[triaqua-[bis(m2-4-(1H-1,2,4-triazol-1-yl)benzoato-k2O:O')-(4-(1H-1,2,4-triazol-1-yl)benzoato-k1O)-praseodymium (III) monohydrate], C27H26N9O10Pr
  21. Crystal structure of trans-diaqua-bis(methyl methylcarbamohydrazonothioato-κ2 N,N′) nickel(II) iodide semihydrate, C6H22N6O2NiS2I2·0.5H2O
  22. The crystal structure of 2-(2-fluoro-4-methyl-5-((2,2,2-trifluoroethyl)thio)phenyl)isoindolin-1-one, C17H13F4NOS
  23. The crystal structure of di-μ-1-naphthylacetato-κ 3 O,O′:O;κ 3 O:O,O′-bis[(1-naphthylacetato-κ 2 O,O′)(2,2′-bipyridine-κ 2 N,N′)lead(II)] monohydrate, C68H54N4O9Pb2
  24. Crystal structure of tetrapropylammonium guanidinium 4,4′-sulfonyldibenzoate monohydrate, C27H44N4O7S
  25. Crystal structure of bis(tetrapropylammonium) terephthalate – 1-(diaminomethylene)thiourea – water (1/2/4) C18H40N5O4S
  26. Crystal structure of (E)-7-fluoro-2-(4-morpholinobenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C21H20FNO2
  27. The crystal structure of poly[diaqua-bis(μ 3-5-bromobenzene-1,3-dicarboxylato-κ 3 O,O,O′)-(μ 2-1,3-bis-(4-pyridyl)-propane-κ 2 N,N′)-dizinc(II))] – 5-bromobenzene-1,3-dicarboxylic acid [2/1], C37H29Br3N2O14Zn2
  28. The crystal structure of 2-bromo-1,3-phenylene bis(4-methylbenzenesulfonate), C20H17BrO6S2
  29. Crystal structure of europium dichromium icosaaluminum, EuCr2Al20
  30. The crystal structure of N′1,N′3-di((E)-benzylidene) isophthalohydrazide dihydrate, C 22 H 22 N 4 O 4
  31. Crystal structure of 7α,11α-dihydroxy-15-oxo-ent-kauran-16-en-19,6β-olide, C20H26O5
  32. Crystal structure of 4-chloro-N′-[(1E)-pyridin-3-ylmethylidene]benzohydrazide, C13H10ClN3O
  33. The crystal structure of (Z)-3-(1-(2-((E)-4-isopropylbenzylidene)hydrazinyl)ethylidene) chroman-2,4-dione, C21H20N2O3
  34. Crystal structure of E-7-fluoro-2-(2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C18H12F4O
  35. Crystal structure of bis(6-aminopyridine-2-carboxylato–k2O,N)-bis(N,N-dimethylformamide-k1 O)zinc(II), C18H24N6O6Zn
  36. Crystal structure of 5-(adamantan-1-yl)-3-[(4-{[2-(trifluoromethyl)phenyl]-methyl}piperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione, C25H31F3N4OS
  37. Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
  38. Crystal structure of tris(2,2′-bipyridine-κ2 N,N′)iron(II) triiodide – dichloromethane (2/1), C61H50Cl2Fe2I12N12
  39. Crystal structure of 2-amino-3-[2-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-ethylideneamino]-but-2-enedinitrile, C17H17N5
  40. The crystal structure of 1-(2-chlorophenyl)-3-cycloheptylurea, C14H19ClN2O
  41. Crystal structure of potassium bis(pentaselenido-κ 2 Se 1,Se 5)palladate(II), K2[Pd(Se5)2]
  42. The crystal structure of 5,10-bis(2-methoxyethyl)-5,10-dihydro-[1,2,3,4]tetrathiocino[5,6-b:8, 7-b′]diindole, C22H22N2O2S4
  43. The crystal structure of 4-(4-iodophenyl)-5H-1,2,3-dithiazole-5-thione, C8H4INS3
  44. Crystal structure of bis{μ2-(4-acetyl-phenoxy)acetato-κ2 O:O′}-bis{μ2-(4-acetyl-phenoxy)acetato-κ3 O,O′:O)- bis{(4-acetyl-phenoxy)acetato-κ2 O,O′}-bis(phenanthrolin-κ2 N,N′)didysprosium(III) tetrahydrate, C84H78N4O28Dy2
  45. Crystal structure of Eu2Pd3.37(1)Zn13.63(1)
  46. Crystal structure of 2-methoxy-4-(methoxy-carbonyl)phenyl 2-chloro-4-fluorobenzoate, C16H12ClFO5
  47. Crystal structure of catena-poly[bis(μ2-dicyanamide-κ2 N:N′)-bis(4-vinylpyridine-κN)-copper(II)], C18H14CuN8
  48. The crystal structure of iguratimod-dimethylformamide (1/1), C17H14N2O6S·C3H7NO
  49. Synthesis and crystal structure of 1-((3R,10S,13S,17S)-10,13-dimethyl-3-(m-tolylamino)hexadecahydro-1H-cyclopenta[α]phenanthren-17-yl)ethan-1-one, C28H41NO
  50. The crystal structure of diaqua-bis(4-bromo-2-formylphenoxy)zinc(II), C14H12Br2O6Zn
  51. The crystal structure of tetra(1-ethylimidazole-κ 1 N)-[μ 4-imidazole-4,5-dicarboxylato-κ 4 O, N, O′, N′]-trioxido-divanadium, C25H33N10O7V2
  52. The crystal structure of (E)-N′-(1-(4-fluorophenyl)propylidene)-2-hydroxybenzohydrazide, C16H15FN2O2
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